Selective decoration of isolated carbon nanotubes by potassium evaporation: scanning photoemission microscopy and density functional theory

2015 ◽  
Vol 3 (11) ◽  
pp. 2518-2527 ◽  
Author(s):  
Claudia Struzzi ◽  
Dogan Erbahar ◽  
Mattia Scardamaglia ◽  
Matteo Amati ◽  
Luca Gregoratti ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Carbon Nanostructures ◽  
Density Functional ◽  
Functional Theory ◽  
Selective Doping ◽  
Site Selective

Site selective doping of aligned carbon nanostructures represents a promising approach for their implementation in actual devices.

Influence of Hydrogen on Growth of Carbon Nanotubes

2009 ◽  
Vol 1204 ◽  
Author(s):  
Maxim Belov ◽  
Andrey Knizhnik ◽  
Irina Lebedeva ◽  
Alexey Gavrikov ◽  
Boris Potapkin ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Vapor Deposition ◽  
Carbon Nanostructures ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Thermal Chemical Vapor Deposition

AbstractThe influence of hydrogen on the growth of carbon nanostructures in thermal chemical vapor deposition is studied using density functional theory calculations. It is shown that hydrogen adatoms effectively bind to edges of graphitic structures on the Ni (111) surface. This is found to result in a significant decrease of the rate of carbon attachment to the growing graphitic structures. However, it is also demonstrated that the edges of graphitic structures which are attached to steps on the Ni surface should not be hydrogenated.

Density-Functional Theory Studies of Step-Kinked Carbon Nanotubes

2011 ◽  
Vol 115 (10) ◽  
pp. 4235-4239 ◽  
Author(s):  
Xiaojun Wu ◽  
Rulong Zhou ◽  
Jinlong Yang ◽  
Xiao Cheng Zeng
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

A DFT-D study on the interaction between lactic acid and single-wall carbon nanotubes

RSC Advances ◽  
2015 ◽  
Vol 5 (118) ◽  
pp. 97724-97733 ◽  
Author(s):  
Alireza Najafi Chermahini ◽  
Abbas Teimouri ◽  
Hossein Farrokhpour
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Lactic Acid ◽  
Density Functional ◽  
Single Walled Carbon Nanotubes ◽  
Single Wall Carbon Nanotubes ◽  
Acid Molecule ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

Density functional theory (DFT) was used to investigate the adsorption of lactic acid molecule on the surface of (4,4), (5,5), (6,6) and (7,7) single-walled carbon nanotubes (SWCNTs).

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